(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine

C23H23F6N5O — CID 54024586

IUPAC(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine
SMILESCn1nnnc1CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6N5O/c1-33-20(30-31-32-33)13-34-9-5-8-19(21(34)16-6-3-2-4-7-16)35-14-15-10-17(22(24,25)26)12-18(11-15)23(27,28)29/h2-4,6-7,10-12,19,21H,5,8-9,13-14H2,1H3/t19-,21?/m0/s1
InChIKeyLBGYIRCBWRLHAB-ZQRQZVKFSA-N
MW499.46 g/mol
LogP5.17
Rot. Bonds6

About (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine

(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine (PubChem CID 54024586) has the molecular formula C23H23F6N5O and a molecular weight of 499.46 g/mol. Its IUPAC name is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine.

Molecular Properties

Compound Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine
PubChem CID54024586
Molecular FormulaC23H23F6N5O
Molecular Weight499.46 g/mol
Exact Mass499.18
IUPAC Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine
SMILESCn1nnnc1CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
InChIInChI=1S/C23H23F6N5O/c1-33-20(30-31-32-33)13-34-9-5-8-19(21(34)16-6-3-2-4-7-16)35-14-15-10-17(22(24,25)26)12-18(11-15)23(27,28)29/h2-4,6-7,10-12,19,21H,5,8-9,13-14H2,1H3/t19-,21?/m0/s1
InChIKeyLBGYIRCBWRLHAB-ZQRQZVKFSA-N
XLogP5.17
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine?
The IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine (CID 54024586) is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine.
What is the SMILES notation for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine?
The canonical SMILES for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine is Cn1nnnc1CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.
What is the InChIKey of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine?
The InChIKey is LBGYIRCBWRLHAB-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H23F6N5O/c1-33-20(30-31-32-33)13-34-9-5-8-19(21(34)16-6-3-2-4-7-16)35-14-15-10-17(22(24,25)26)12-18(11-15)23(27,28)29/h2-4,6-7,10-12,19,21H,5,8-9,13-14H2,1H3/t19-,21?/m0/s1.
What are the key properties of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine?
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine has a molecular weight of 499.46 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[(1-methyltetrazol-5-yl)methyl]-2-phenylpiperidine is sourced from PubChem (CID 54024586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).